Correction: Acid-catalyzed carboxylic acid esterification and ester hydrolysis mechanism: acylium ion as a sharing active intermediate via a spontaneous trimolecular reaction based on density functional theory calculation and supported by electrospray ionization-mass spectrometry

Hongchang Shi; Yilei Wang; Ruimao Hua

doi:10.1039/c5cp90203g

Correction: Acid-catalyzed carboxylic acid esterification and ester hydrolysis mechanism: acylium ion as a sharing active intermediate via a spontaneous trimolecular reaction based on density functional theory calculation and supported by electrospray ionization-mass spectrometry

Physical Chemistry Chemical Physics ◽

10.1039/c5cp90203g ◽

2015 ◽

Vol 17 (48) ◽

pp. 32571-32573 ◽

Cited By ~ 2

Author(s):

Hongchang Shi ◽

Yilei Wang ◽

Ruimao Hua

Keyword(s):

Mass Spectrometry ◽

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Ionization Mass ◽

Functional Theory ◽

Active Intermediate ◽

Acid Catalyzed ◽

Theory Calculation ◽

Acid Esterification

Correction for ‘Acid-catalyzed carboxylic acid esterification and ester hydrolysis mechanism: acylium ion as a sharing active intermediate via a spontaneous trimolecular reaction based on density functional theory calculation and supported by electrospray ionization-mass spectrometry’ by Hongchang Shi et al., Phys. Chem. Chem. Phys., 2015, DOI: 10.1039/c5cp02914g.

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Acid-catalyzed carboxylic acid esterification and ester hydrolysis mechanism: acylium ion as a sharing active intermediate via a spontaneous trimolecular reaction based on density functional theory calculation and supported by electrospray ionization-mass spectrometry

Physical Chemistry Chemical Physics ◽

10.1039/c5cp02914g ◽

2015 ◽

Vol 17 (45) ◽

pp. 30279-30291 ◽

Cited By ~ 14

Author(s):

Hongchang Shi ◽

Yilei Wang ◽

Ruimao Hua

Keyword(s):

Carboxylic Acid ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Ester Hydrolysis ◽

Ionization Mass ◽

Functional Theory ◽

Active Intermediate ◽

Acid Catalyzed ◽

Theory Calculation ◽

Acid Esterification

The DFT calculation revealed that acid-catalyzed carboxylic acid esterification and ester hydrolysis are brief two-step reactions.

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A solvent-catalyzed four-molecular two-path solvolysis mechanism of t-butyl chloride or bromide in water or alcohol derived by density functional theory calculation and confirmed by high-resolution electrospray ionization-mass spectrometry

Reaction Kinetics Mechanisms and Catalysis ◽

10.1007/s11144-020-01723-w ◽

2020 ◽

Vol 129 (2) ◽

pp. 583-612

Author(s):

Hongchang Shi

Keyword(s):

Mass Spectrometry ◽

Density Functional Theory ◽

High Resolution ◽

Electrospray Ionization ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Ionization Mass ◽

Butyl Chloride ◽

Functional Theory ◽

Theory Calculation

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Amine-catalyzed olefin epoxidation mechanism with enantioselectivity: Oxidation by secondary amine N,N-dioxo-radical derived from electron spin resonance, electrospray ionization-mass spectrometry and density functional theory calculation

Journal of Molecular Catalysis A Chemical ◽

10.1016/j.molcata.2013.03.026 ◽

2013 ◽

Vol 374-375 ◽

pp. 73-84 ◽

Cited By ~ 2

Author(s):

Hongchang Shi ◽

Yong Li

Keyword(s):

Mass Spectrometry ◽

Density Functional Theory ◽

Electron Spin Resonance ◽

Electron Spin ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Ionization Mass ◽

Functional Theory ◽

Spin Resonance ◽

Theory Calculation

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Corrosion-induced microstructure degradation of copper in sulfide-containing simulated anoxic groundwater studied by synchrotron high-energy X-ray diffraction and ab-initio density functional theory calculation

Corrosion Science ◽

10.1016/j.corsci.2021.109390 ◽

2021 ◽

Vol 184 ◽

pp. 109390

Author(s):

Fan Zhang ◽

Cem Örnek ◽

Min Liu ◽

Timo Müller ◽

Ulrich Lienert ◽

...

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Density Functional Theory Calculation ◽

High Energy ◽

X Ray Diffraction ◽

Functional Theory ◽

X Ray ◽

Theory Calculation

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Ordered boron phosphorus codoped graphene realizing widely tunable quasi Dirac-cone gap

Journal of Materials Chemistry C ◽

10.1039/d0tc04998k ◽

2021 ◽

Vol 9 (12) ◽

pp. 4316-4321

Author(s):

L.-B. Meng ◽

S. Ni ◽

Z. M. Zhang ◽

S. K. He ◽

W. M. Zhou

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Dirac Cone ◽

Functional Theory ◽

Theory Calculation

Density functional theory calculation predicts a novel ordered boron phosphorus codoped graphene realizing a widely tunable Dirac-cone gap.

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Excited state structural dynamics and Herzberg–Teller coupling of tetraphenylporphine explored via resonance Raman spectroscopy and density functional theory calculation

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2009.10.054 ◽

2010 ◽

Vol 75 (5) ◽

pp. 1381-1387 ◽

Cited By ~ 6

Author(s):

Jun Xu ◽

Junmin Wan ◽

Yanying Zhao ◽

Miaoqiang Lv ◽

Xuming Zheng ◽

...

Keyword(s):

Density Functional Theory ◽

Raman Spectroscopy ◽

Excited State ◽

Structural Dynamics ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Resonance Raman Spectroscopy ◽

Resonance Raman ◽

Functional Theory ◽

Theory Calculation

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Catalytic activity of V2CO2 MXene supported transition metal single atoms for oxygen reduction and hydrogen oxidation reactions: A density functional theory calculation study

Chinese Journal of Catalysis ◽

10.1016/s1872-2067(21)63823-8 ◽

2021 ◽

Vol 42 (10) ◽

pp. 1659-1666

Author(s):

Zhongjing Deng ◽

Xingqun Zheng ◽

Mingming Deng ◽

Li Li ◽

Li Jing ◽

...

Keyword(s):

Density Functional Theory ◽

Catalytic Activity ◽

Transition Metal ◽

Density Functional ◽

Hydrogen Oxidation ◽

Density Functional Theory Calculation ◽

Oxidation Reactions ◽

Functional Theory ◽

Single Atoms ◽

Theory Calculation

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Ligand effects on surface oxide at RhPd(100) alloy surfaces: A density functional theory calculation study

Surface Science ◽

10.1016/j.susc.2021.121958 ◽

2021 ◽

pp. 121958

Author(s):

Naoki Shirahata ◽

Ryo Toyoshima ◽

Masaaki Yoshida ◽

Kohei Ueda ◽

Kazuhiko Mase ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Surface Oxide ◽

Functional Theory ◽

Ligand Effects ◽

Theory Calculation

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Density-functional theory calculation of magnetic properties of BiFeO3 and BiCrO3 under epitaxial strain

Journal of Applied Physics ◽

10.1063/5.0054979 ◽

2021 ◽

Vol 130 (10) ◽

pp. 104102

Author(s):

Michael R. Walden ◽

Cristian V. Ciobanu ◽

Geoff L. Brennecka

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Functional Theory ◽

Epitaxial Strain ◽

Theory Calculation

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Density functional theory calculation of electronic circular dichroism using London orbitals

Chemical Physics Letters ◽

10.1016/j.cplett.2004.03.008 ◽

2004 ◽

Vol 388 (1-3) ◽

pp. 110-119 ◽

Cited By ~ 98

Author(s):

Magdalena Pecul ◽

Kenneth Ruud ◽

Trygve Helgaker

Keyword(s):

Density Functional Theory ◽

Circular Dichroism ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Functional Theory ◽

Electronic Circular Dichroism ◽

Theory Calculation ◽

Circular Dichroïsm

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